3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

C12H11BrN4OS — CID 102818492

IUPAC3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCCCn1c(Sc2cc(Br)cc(C#N)c2)n[nH]c1=O
InChIInChI=1S/C12H11BrN4OS/c1-2-3-17-11(18)15-16-12(17)19-10-5-8(7-14)4-9(13)6-10/h4-6H,2-3H2,1H3,(H,15,18)
InChIKeyVLVKTONUSRKSKR-UHFFFAOYSA-N
MW339.22 g/mol
LogP2.77
Rot. Bonds4

About 3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile

3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (PubChem CID 102818492) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
PubChem CID102818492
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
SMILESCCCn1c(Sc2cc(Br)cc(C#N)c2)n[nH]c1=O
InChIInChI=1S/C12H11BrN4OS/c1-2-3-17-11(18)15-16-12(17)19-10-5-8(7-14)4-9(13)6-10/h4-6H,2-3H2,1H3,(H,15,18)
InChIKeyVLVKTONUSRKSKR-UHFFFAOYSA-N
XLogP2.77
TPSA74.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

2-amino-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 115500081
2-chloro-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 62947335
2-bromo-4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzaldehyde
CID 114061047
3-amino-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]pyridine-4-carbonitrile
CID 82813737
3-(4-amino-6-bromopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 116798254
3-[2-(2-aminopropyl)-5-bromophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63819692
3-[3-(ethylaminomethyl)-5-fluorophenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 106534120
(2R)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanenitrile
CID 8629308
3-[(5-bromo-6-methyl-2-pyridinyl)sulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 114047902
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]butanenitrile
CID 8626684
3-(4-amino-3-propoxyphenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 63676563
2-amino-5-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile
CID 113324164

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The IUPAC name of 3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile (CID 102818492) is 3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile.
What is the SMILES notation for 3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The canonical SMILES for 3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is CCCn1c(Sc2cc(Br)cc(C#N)c2)n[nH]c1=O.
What is the InChIKey of 3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
The InChIKey is VLVKTONUSRKSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-2-3-17-11(18)15-16-12(17)19-10-5-8(7-14)4-9(13)6-10/h4-6H,2-3H2,1H3,(H,15,18).
What are the key properties of 3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile?
3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile has a molecular weight of 339.22 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile is sourced from PubChem (CID 102818492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).